4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid

C11H11FO4 — CID 43561181

IUPAC4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)CCC(=O)O)c(F)c1
InChIInChI=1S/C11H11FO4/c1-16-7-2-3-8(9(12)6-7)10(13)4-5-11(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyJQVLYMKPISGUFU-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.88
Rot. Bonds5

About 4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid

4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid (PubChem CID 43561181) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is 4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid
PubChem CID43561181
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)CCC(=O)O)c(F)c1
InChIInChI=1S/C11H11FO4/c1-16-7-2-3-8(9(12)6-7)10(13)4-5-11(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyJQVLYMKPISGUFU-UHFFFAOYSA-N
XLogP1.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethoxy]acetic acid
CID 61327400
1-(2-fluoro-4-methoxyphenyl)-4-methoxy-4-methylpentan-1-one
CID 103024596
5-(2-fluoro-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 55157298
2-(dimethylamino)-1-(2-fluoro-4-methoxyphenyl)ethanone
CID 103694166
1-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethanone
CID 169303341
3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one
CID 103397131
2-(3,5-difluorophenyl)-1-(2-fluoro-4-methoxyphenyl)ethanone
CID 105405437
4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid
CID 177184211
1-(2-fluoro-4-methoxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 43561129
1-(2-fluoro-4-methoxyphenyl)-2-propylsulfanylethanone
CID 103395254
3-(2-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634
1-(2-fluoro-4-methoxyphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65154683

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid (CID 43561181) is 4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid is COc1ccc(C(=O)CCC(=O)O)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid?
The InChIKey is JQVLYMKPISGUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4/c1-16-7-2-3-8(9(12)6-7)10(13)4-5-11(14)15/h2-3,6H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid?
4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid has a molecular weight of 226.20 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 43561181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).